Dataset of the calculations for "The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations" ================================================================================================================================================================== This dataset consists of the aiida export files (zip format) and corresponding set of jupyter notebooks and tools that have been used in the data generation and analysis. In particular also the source code that was used to generate the plots for this publication is included in the jupyter notebooks. File name Description ------------------------------------------------- LLG_toy_model.aiida aiida export file containing the dataset for the LLG results of the toy model in publication (see 1-LLG-skyrmions.ipynb for details on data generation and analysis) MC_toy_model.aiida aiida export file containing the dataset for the MC results of the toy model in publication (see 2-MonteCarlo.ipynb for details on data generation and analysis) gamma_Fe.aiida aiida export file containing the dataset for the gamma-Fe results of this publication (see 3-gamma-Fe.ipynb for details on data generation and analysis) 1-LLG-skyrmions.ipynb jupyter notebook for data generation and analysis of LLG calculations 2-MonteCarlo.ipynb jupyter notebook for data generation and analysis of Monte Carlo simulations 3-gamma-Fe.ipynb jupyter notebook for data generation and analysis of multi-scale modelling (DFT+LLG) simulations of gamma-Fe util1.py utilities used in 1-LLG-skyrmions.ipynb util3.py utilities used in 3-gamma-Fe.ipynb cpa_jijs.py utilities for parsing and postprocessing of Jij output from AiiDA-KKR requirements.txt Python environment using in data generation and analysis